# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 00:13:57 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 6-chloranyl-7-fluoranyl-3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc2N=CN(CCC[C@H]3NCCCC3=O)C(=O)c2cc1Cl
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 86X  86X  6-chloranyl-7-fluoranyl-3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one  ligand  40  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_86X
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 86X  C12  C   CH2   0  -0.312  -1.0997  -0.1202   1.5985
 86X  C14  C   CH2   0  -0.435  -3.4735   0.2253   0.8826
 86X  C15  C   CH1   0  -0.189  -4.4810   0.2760  -0.2555
 86X  C17  C   CH2   0  -0.300  -5.5876  -1.0149  -1.9871
 86X  C20  C   C     0   0.432  -5.8298   0.8323   0.1846
 86X  O21  O   O     0  -0.398  -6.0126   1.2971   1.2860
 86X  C19  C   CH2   0  -0.560  -6.9026   0.7975  -0.8713
 86X  C18  C   CH2   0  -0.436  -6.9732  -0.5636  -1.5654
 86X  N16  N   NH1   0  -0.612  -4.7171  -1.0473  -0.8239
 86X  C13  C   CH2   0  -0.447  -2.0692  -0.1559   0.4269
 86X  N11  N   NR6   0  -0.522   0.2711  -0.4376   1.2011
 86X  C22  C   CR6   0   0.601   1.0900   0.5724   0.7235
 86X  O23  O   O     0  -0.451   0.7018   1.7222   0.6390
 86X  C06  C   CR66  0  -0.116   2.4257   0.1198   0.3530
 86X  C05  C   CR16  0  -0.226   3.3668   1.0393  -0.1161
 86X  C03  C   CR6   0  -0.236   4.6235   0.6087  -0.4648
 86X  CL4  CL  CL    0  -0.079   5.8186   1.7035  -1.0395
 86X  C02  C   CR6   0   0.641   4.9409  -0.7488  -0.3493
 86X  F01  F   F     0  -0.285   6.1617  -1.1429  -0.6967
 86X  C08  C   CR16  0  -0.481   4.0350  -1.6679   0.1073
 86X  C07  C   CR66  0   0.278   2.7525  -1.2381   0.4702
 86X  N09  N   N     0  -0.467   1.8522  -2.1633   0.9330
 86X  C10  C   CR16  0   0.158   0.6929  -1.7289   1.2651
 86X  H1   H   HCH2  0   0.275  -1.0986   0.8590   2.0739
 86X  H2   H   HCH2  0   0.274  -1.3942  -0.8436   2.3593
 86X  H3   H   HCH2  0   0.241  -3.4311   1.2087   1.3561
 86X  H4   H   HCH2  0   0.234  -3.8223  -0.4760   1.6462
 86X  H5   H   HCH1  0   0.233  -4.1069   0.9830  -1.0227
 86X  H6   H   HCH2  0   0.245  -5.6317  -2.0181  -2.4138
 86X  H7   H   HCH2  0   0.198  -5.2095  -0.3446  -2.7763
 86X  H8   H   HCH2  0   0.264  -7.8614   1.0833  -0.4376
 86X  H9   H   HCH2  0   0.264  -6.6401   1.5617  -1.6129
 86X  H10  H   HCH2  0   0.245  -7.6324  -0.5012  -2.4323
 86X  H11  H   HCH2  0   0.233  -7.4037  -1.3015  -0.8844
 86X  H12  H   HNH1  0   0.363  -3.8305  -1.4566  -1.0883
 86X  H14  H   HCH2  0   0.246  -1.7344   0.5324  -0.3532
 86X  H15  H   HCH2  0   0.234  -2.0529  -1.1599  -0.0068
 86X  H16  H   HCR6  0   0.297   3.1087   2.0862  -0.2007
 86X  H17  H   HCR6  0   0.301   4.3016  -2.7136   0.1880
 86X  H18  H   HCR6  0   0.298  -0.0429  -2.4300   1.6421

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 86X  F01  C02  single    1.329  0.020  1.329
 86X  CL4  C03  single    1.720  0.020  1.720
 86X  C02  C03  aromatic  1.399  0.020  1.399
 86X  C02  C08  aromatic  1.369  0.020  1.369
 86X  C03  C05  aromatic  1.373  0.020  1.373
 86X  C08  C07  aromatic  1.400  0.020  1.400
 86X  C05  C06  aromatic  1.397  0.020  1.397
 86X  C07  C06  aromatic  1.402  0.020  1.402
 86X  C07  N09  single    1.371  0.020  1.371
 86X  C06  C22  single    1.458  0.020  1.458
 86X  N09  C10  double    1.282  0.020  1.282
 86X  C22  O23  double    1.216  0.020  1.216
 86X  C22  N11  single    1.385  0.020  1.385
 86X  C10  N11  single    1.360  0.020  1.360
 86X  N11  C12  single    1.462  0.020  1.462
 86X  C12  C13  single    1.521  0.020  1.521
 86X  C13  C14  single    1.525  0.020  1.525
 86X  C14  C15  single    1.521  0.020  1.521
 86X  N16  C15  single    1.459  0.020  1.459
 86X  N16  C17  single    1.453  0.020  1.453
 86X  C15  C20  single    1.524  0.020  1.524
 86X  C19  C20  single    1.506  0.020  1.506
 86X  C19  C18  single    1.529  0.020  1.529
 86X  C20  O21  double    1.209  0.020  1.209
 86X  C18  C17  single    1.517  0.020  1.517
 86X  C12  H1   single    0.970  0.020  1.090
 86X  C12  H2   single    0.970  0.020  1.090
 86X  C14  H3   single    0.970  0.020  1.090
 86X  C14  H4   single    0.970  0.020  1.090
 86X  C15  H5   single    0.970  0.020  1.090
 86X  C17  H6   single    0.970  0.020  1.090
 86X  C17  H7   single    0.970  0.020  1.090
 86X  C19  H8   single    0.970  0.020  1.090
 86X  C19  H9   single    0.970  0.020  1.090
 86X  C18  H10  single    0.970  0.020  1.090
 86X  C18  H11  single    0.970  0.020  1.090
 86X  N16  H12  single    0.890  0.020  1.040
 86X  C13  H14  single    0.970  0.020  1.090
 86X  C13  H15  single    0.970  0.020  1.090
 86X  C05  H16  single    0.930  0.020  1.080
 86X  C08  H17  single    0.930  0.020  1.080
 86X  C10  H18  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 86X  H2   C12  H1   107.00  3.000
 86X  H2   C12  N11  107.39  3.000
 86X  H1   C12  N11  108.24  3.000
 86X  H2   C12  C13  110.47  3.000
 86X  H1   C12  C13  110.99  3.000
 86X  N11  C12  C13  112.53  3.000
 86X  H4   C14  H3   106.68  3.000
 86X  H4   C14  C13  110.00  3.000
 86X  H3   C14  C13  108.60  3.000
 86X  H4   C14  C15  109.42  3.000
 86X  H3   C14  C15  108.67  3.000
 86X  C13  C14  C15  113.25  3.000
 86X  H5   C15  N16  111.30  3.000
 86X  H5   C15  C20  105.42  3.000
 86X  N16  C15  C20  107.47  3.000
 86X  H5   C15  C14  108.40  3.000
 86X  C20  C15  C14  112.48  3.000
 86X  N16  C15  C14  111.62  3.000
 86X  H7   C17  H6   107.04  3.000
 86X  H7   C17  N16  112.40  3.000
 86X  H6   C17  N16  108.47  3.000
 86X  H7   C17  C18  109.35  3.000
 86X  H6   C17  C18  110.20  3.000
 86X  N16  C17  C18  109.35  3.000
 86X  C19  C20  O21  122.68  3.000
 86X  O21  C20  C15  122.48  3.000
 86X  C19  C20  C15  114.81  3.000
 86X  H9   C19  H8   107.26  3.000
 86X  H9   C19  C18  108.92  3.000
 86X  H8   C19  C18  111.91  3.000
 86X  H9   C19  C20  106.71  3.000
 86X  H8   C19  C20  109.97  3.000
 86X  C18  C19  C20  111.82  3.000
 86X  H11  C18  H10  107.21  3.000
 86X  H11  C18  C19  109.66  3.000
 86X  H10  C18  C19  109.74  3.000
 86X  H11  C18  C17  109.40  3.000
 86X  H10  C18  C17  110.36  3.000
 86X  C19  C18  C17  110.41  3.000
 86X  H12  N16  C17  108.96  3.000
 86X  H12  N16  C15  109.08  3.000
 86X  C17  N16  C15  112.86  3.000
 86X  H15  C13  H14  106.89  3.000
 86X  H15  C13  C14  111.21  3.000
 86X  H14  C13  C14  109.76  3.000
 86X  H15  C13  C12  108.51  3.000
 86X  H14  C13  C12  109.86  3.000
 86X  C14  C13  C12  110.54  3.000
 86X  C10  N11  C22  121.68  3.000
 86X  C10  N11  C12  118.96  3.000
 86X  C22  N11  C12  119.32  3.000
 86X  C06  C22  O23  124.62  3.000
 86X  O23  C22  N11  121.63  3.000
 86X  C06  C22  N11  113.75  3.000
 86X  C07  C06  C05  120.58  3.000
 86X  C07  C06  C22  119.54  3.000
 86X  C05  C06  C22  119.88  3.000
 86X  H16  C05  C03  120.13  3.000
 86X  H16  C05  C06  120.17  3.000
 86X  C03  C05  C06  119.69  3.000
 86X  C02  C03  CL4  119.20  3.000
 86X  C02  C03  C05  119.39  3.000
 86X  CL4  C03  C05  121.41  3.000
 86X  C08  C02  F01  119.73  3.000
 86X  C08  C02  C03  121.94  3.000
 86X  F01  C02  C03  118.33  3.000
 86X  H17  C08  C07  120.18  3.000
 86X  H17  C08  C02  120.71  3.000
 86X  C07  C08  C02  119.11  3.000
 86X  N09  C07  C08  118.79  3.000
 86X  N09  C07  C06  121.92  3.000
 86X  C08  C07  C06  119.28  3.000
 86X  C10  N09  C07  116.91  3.000
 86X  H18  C10  N09  119.00  3.000
 86X  H18  C10  N11  114.83  3.000
 86X  N09  C10  N11  126.17  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 86X  CONST_01  C02  C03  C05  C06     0.00   0.0  0
 86X  CONST_02  C02  C08  C07  C06     0.00   0.0  0
 86X  CONST_03  C08  C02  C03  C05     0.00   0.0  0
 86X  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 86X  CONST_05  C07  C08  C02  C03     0.00   0.0  0
 86X  CONST_06  C07  C06  C05  C03     0.00   0.0  0
 86X  CONST_07  C07  N09  C10  N11     0.00   0.0  0
 86X  CONST_08  N09  C10  N11  C22     0.00   0.0  0
 86X  CONST_09  C10  N11  C22  C06     0.00   0.0  0
 86X  CONST_10  CL4  C03  C05  C06   180.00   0.0  0
 86X  CONST_11  F01  C02  C03  C05   180.00   0.0  0
 86X  CONST_12  C08  C02  C03  CL4   180.00   0.0  0
 86X  CONST_13  C07  C08  C02  F01   180.00   0.0  0
 86X  CONST_14  C06  C22  N11  C12   180.00   0.0  0
 86X  CONST_15  N09  C10  N11  C12   180.00   0.0  0
 86X  CONST_16  C10  N11  C22  O23   180.00   0.0  0
 86X  CONST_17  H16  C05  C06  C22     0.00   0.0  0
 86X  CONST_18  H17  C08  C07  C06   180.00   0.0  0
 86X  CONST_19  H18  C10  N11  C22   180.00   0.0  0
 86X  CONST_20  O23  C22  N11  C12     0.00   0.0  0
 86X  Var_01    C18  C17  N16  C15   -65.62  30.0  1
 86X  Var_02    C18  C19  C20  C15    47.35  30.0  1
 86X  Var_03    C20  C19  C18  C17   -48.32  30.0  1
 86X  Var_04    N16  C17  C18  C19    56.62  30.0  1
 86X  Var_05    C22  N11  C12  C13    85.78  30.0  2
 86X  Var_06    C15  C14  C13  C12   177.17  30.0  3
 86X  Var_07    N11  C12  C13  C14  -178.16  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 86X  chir_01  C15  C14  N16  C20  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 86X  plan-1  C12  0.020
 86X  plan-1  N11  0.020
 86X  plan-1  C22  0.020
 86X  plan-1  O23  0.020
 86X  plan-1  C06  0.020
 86X  plan-1  C05  0.020
 86X  plan-1  C03  0.020
 86X  plan-1  CL4  0.020
 86X  plan-1  C02  0.020
 86X  plan-1  F01  0.020
 86X  plan-1  C08  0.020
 86X  plan-1  C07  0.020
 86X  plan-1  N09  0.020
 86X  plan-1  C10  0.020
 86X  plan-1  H16  0.020
 86X  plan-1  H17  0.020
 86X  plan-1  H18  0.020
 86X  plan-2  C15  0.020
 86X  plan-2  C20  0.020
 86X  plan-2  O21  0.020
 86X  plan-2  C19  0.020

